2,4-dichloro-5-[(furan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 228760
• Molecular Formular: C12H9Cl2NO5S
• Molecular Mass: 350.17456
• Monoisotopic Mass: 348.95784875
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCc1occc1
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C12H9Cl2NO5S/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h1-5,15H,6H2,(H,16,17)
• InChIKey: LTLCPKPWNLFQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-[(furan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 2,4-Dichloro-5-[(furan-2-ylmethyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD01858848
• PubChem SID: 164284670
• PubChem CID: 2880064

CALCULATED PROPERTIES

• Acid pKa: 2.7995558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18824676
• LogD (pH = 7.4): -1.0673943
• Log P: 2.4533446
• Molar Refractivity: 76.9819 cm^3
• Polarizability: 30.323706 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%